Compound Detail
CHEMBL493344
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CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
Basic Information
| ChEMBL ID | CHEMBL493344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUXNAMPRELBVQO-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
5.76
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.75 | 7.6233 | 18.0 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3830.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 18.0 | nM | 7.75 | Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor | 19251413 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 18.0 | nM | 7.75 | Inhibition of GnRH receptor | 23031649 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 41.0 | nM | 7.39 | Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor | 19251413 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells... | 19251413 |
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Reduction in leutinizing hormone release in (D-Trp6)-GnRH-stimulated rat primary... | 19251413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Rattus norvegicus | 6 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Gonadotropin-releasing hormone receptor | 3 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 2C9 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 2D6 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 3A4 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Liver microsomes | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | No relevant target | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Unchecked | 1 |
| 23031649 | 10.1016/j.bmc.2012.09.013 | No relevant target | 1 |
| 23031649 | 10.1016/j.bmc.2012.09.013 | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine